(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-methyl-2-[[3-[2-[6-(1-methylcyclobutyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]propyl]oxolane-3,4-diol

C31H42N8O3 — CID 118936653

About (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-methyl-2-[[3-[2-[6-(1-methylcyclobutyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]propyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-methyl-2-[[3-[2-[6-(1-methylcyclobutyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]propyl]oxolane-3,4-diol (PubChem CID 118936653) has the molecular formula C31H42N8O3 and a molecular weight of 574.73 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-methyl-2-[[3-[2-[6-(1-methylcyclobutyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]propyl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-methyl-2-[[3-[2-[6-(1-methylcyclobutyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]propyl]oxolane-3,4-diol
• PubChem CID: 118936653
• Molecular Formula: C31H42N8O3
• Molecular Weight: 574.73 g/mol
• Exact Mass: 574.34
• IUPAC Name: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-methyl-2-[[3-[2-[6-(1-methylcyclobutyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]propyl]oxolane-3,4-diol
• SMILES: CC(C)(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)NC1CC(CCc2nc3ccc(C4(C)CCC4)cc3[nH]2)C1
• InChI: InChI=1S/C31H42N8O3/c1-30(2,14-22-25(40)26(41)29(42-22)39-16-35-24-27(32)33-15-34-28(24)39)38-19-11-17(12-19)5-8-23-36-20-7-6-18(13-21(20)37-23)31(3)9-4-10-31/h6-7,13,15-17,19,22,25-26,29,38,40-41H,4-5,8-12,14H2,1-3H3,(H,36,37)(H2,32,33,34)/t17?,19?,22-,25-,26-,29-/m1/s1
• InChIKey: NXCZDDFYSNRBDR-XKHGBIBOSA-N
• XLogP: 3.52
• TPSA: 160.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.73
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-methyl-2-[[3-[2-[6-(1-methylcyclobutyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]propyl]oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-methyl-2-[[3-[2-[6-(1-methylcyclobutyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]propyl]oxolane-3,4-diol (CID 118936653) is (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-methyl-2-[[3-[2-[6-(1-methylcyclobutyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]propyl]oxolane-3,4-diol.

What is the SMILES notation for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-methyl-2-[[3-[2-[6-(1-methylcyclobutyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]propyl]oxolane-3,4-diol?

The canonical SMILES for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-methyl-2-[[3-[2-[6-(1-methylcyclobutyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]propyl]oxolane-3,4-diol is CC(C)(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)NC1CC(CCc2nc3ccc(C4(C)CCC4)cc3[nH]2)C1.

What is the InChIKey of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-methyl-2-[[3-[2-[6-(1-methylcyclobutyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]propyl]oxolane-3,4-diol?

The InChIKey is NXCZDDFYSNRBDR-XKHGBIBOSA-N. The full InChI is InChI=1S/C31H42N8O3/c1-30(2,14-22-25(40)26(41)29(42-22)39-16-35-24-27(32)33-15-34-28(24)39)38-19-11-17(12-19)5-8-23-36-20-7-6-18(13-21(20)37-23)31(3)9-4-10-31/h6-7,13,15-17,19,22,25-26,29,38,40-41H,4-5,8-12,14H2,1-3H3,(H,36,37)(H2,32,33,34)/t17?,19?,22-,25-,26-,29-/m1/s1.

What are the key properties of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-methyl-2-[[3-[2-[6-(1-methylcyclobutyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]propyl]oxolane-3,4-diol?

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-methyl-2-[[3-[2-[6-(1-methylcyclobutyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]propyl]oxolane-3,4-diol has a molecular weight of 574.73 g/mol, XLogP of 3.52, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[2-methyl-2-[[3-[2-[6-(1-methylcyclobutyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]propyl]oxolane-3,4-diol is sourced from PubChem (CID 118936653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).